2-(3-Oxocyclopentyl)isoindoline-1,3-dione

Introduction

CAS No. :	1029691-06-2	MDL No. :	MFCD18910252
Formula :	C13H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RTIZJQCGWLDNKT-UHFFFAOYSA-N
M.W :	229.23	Pubchem ID :	54594098
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.04
TPSA :	54.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	1.48

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	2.59 mg/ml ; 0.0113 mol/l
Class :	Very soluble
Log S (Ali) :	-1.5
Solubility :	7.18 mg/ml ; 0.0313 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.175 mg/ml ; 0.000766 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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